GENERAL INFO

Title: sulcotrione_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377550
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClO5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1776.15115565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8317 4.4361 1.2573 9.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9767 -146.8091 -137.9723 -37.0292 -14.0184 -5.3686

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Energies

Energy Value Units
SCF Done: -1776.15115565 Eh
Zero-point correction 0.249198 Eh
Thermal correction to Energy 0.268719 Eh
Thermal correction to Enthalpy 0.269663 Eh
Thermal correction to Gibbs Free Energy 0.199067 Eh
Sum of electronic and zero-point Energies -1775.901957 Eh
Sum of electronic and thermal Energies -1775.882436 Eh
Sum of electronic and thermal Enthalpies -1775.881492 Eh
Sum of electronic and thermal Free Energies -1775.952088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8317 4.4361 1.2573 9.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9767 -146.8091 -137.9723 -37.0292 -14.0184 -5.3686

JOB |

Energies

Energy Value Units
SCF Done: -1776.15115565 Eh

Energy Value Units
HF -1776.1511557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8317 4.4361 1.2573 9.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9767 -146.8091 -137.9723 -37.0292 -14.0184 -5.3686

JOB |

Energies

Energy Value Units
SCF Done: -1776.15115565 Eh

Energy Value Units
HF -1776.1511557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8317 4.4361 1.2573 9.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9767 -146.8091 -137.9723 -37.0292 -14.0184 -5.3686

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1776.26388506 Eh

Energy Value Units
HF -1776.2638851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7228 4.2672 1.1805 8.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8964 -145.7357 -137.0166 -35.7156 -13.5527 -5.2749

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